3,5-difluoro-4-(pyrrolidin-1-yl)aniline

• ChemBase ID: 260417
• Molecular Formular: C10H12F2N2
• Molecular Mass: 198.2124864
• Monoisotopic Mass: 198.09685483
• SMILES: c1(c(cc(cc1F)N)F)N1CCCC1
• Canonical SMILES: Nc1cc(F)c(c(c1)F)N1CCCC1
• InChI: InChI=1S/C10H12F2N2/c11-8-5-7(13)6-9(12)10(8)14-3-1-2-4-14/h5-6H,1-4,13H2
• InChIKey: BYXVCGIKBCSCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-(pyrrolidin-1-yl)aniline
• IUPAC Traditional name: 3,5-difluoro-4-(pyrrolidin-1-yl)aniline
• Synonyms: 3,5-difluoro-4-(pyrrolidin-1-yl)aniline

Database IDs

• MDL Number: MFCD12197200
• PubChem SID: 164316327
• PubChem CID: 45791578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9332079
• LogD (pH = 7.4): 1.943433
• Log P: 1.943565
• Molar Refractivity: 53.1608 cm^3
• Polarizability: 18.644491 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.447

Product Information

• Purity: 95%